N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-6-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 496090
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1c([nH]c2c1ccc(c2)OC)CNc1cc(N2CCOCC2)ncn1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H20N6O2/c1-24-12-2-3-13-14(8-12)22-16(21-13)10-18-15-9-17(20-11-19-15)23-4-6-25-7-5-23/h2-3,8-9,11H,4-7,10H2,1H3,(H,21,22)(H,18,19,20)
• InChIKey: FXGTWWYWMIKIJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-6-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-6-(morpholin-4-yl)pyrimidin-4-amine
• 别名: N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.416938
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.029357089
• LogD (pH = 7.4): 1.3930773
• Log P: 1.5271986
• 摩尔折射率: 96.3595 cm^3
• 极化性: 36.406517 Å^3
• 极化表面积: 88.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.59
• 极化表面积: 88.19 Å^2
• 可自由旋转的化学键: 5